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IFLAB-ZINC04939493

 MMsINC code: MMs02067080
Type: Neutral
Formula: C19H29N3O4
SMILES:   O1CCN(CC1)CCCNC(CC(=O)Nc1ccc(cc1)CC)C(O)=O
InChI:   InChI=1/C19H29N3O4/c1-2-15-4-6-16(7-5-15)21-18(23)14-17(19(24)25)20-8-3-9-22-10-12-26-13-11-22/h4-7,17,20H,2-3,8-14H2,1H3,(H,21,23)(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -2.61195  SlogP: 1.34267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595261  Sterimol/B1: 2.62788  Sterimol/B2: 2.9599  Sterimol/B3: 4.65897
  Sterimol/B4: 9.94925  Sterimol/L: 18.486 
 
 Surface and Volume Properties
  Accessible surface: 688.534  Positive charged surface: 518.338  Negative charged surface: 170.196  Volume: 360
  Hydrophobic surface: 520.059  Hydrophilic surface: 168.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02067081
IFLAB-ZINC04939493